tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

C50H46F2N6O6S2 — CID 131749963

About tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 131749963) has the molecular formula C50H46F2N6O6S2 and a molecular weight of 929.08 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

• Compound Name: tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
• PubChem CID: 131749963
• Molecular Formula: C50H46F2N6O6S2
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.29
• IUPAC Name: tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
• SMILES: C[C@@H]1c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S(=O)(=O)N1Cc1ccccn1.Cc1cccc(CN2[C@H](C)c3cc(-c4c[nH]c5cc(F)ccc45)ccc3S2(=O)=O)n1
• InChI: InChI=1S/C27H26FN3O4S.C23H20FN3O2S/c1-17-22-13-18(8-11-25(22)36(33,34)31(17)15-20-7-5-6-12-29-20)23-16-30(26(32)35-27(2,3)4)24-14-19(28)9-10-21(23)24;1-14-4-3-5-18(26-14)13-27-15(2)20-10-16(6-9-23(20)30(27,28)29)21-12-25-22-11-17(24)7-8-19(21)22/h5-14,16-17H,15H2,1-4H3;3-12,15,25H,13H2,1-2H3/t17-;15-/m11/s1
• InChIKey: PFGWQVXSPJLVDH-DCKPSUNXSA-N
• XLogP: 10.83
• TPSA: 147.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

The IUPAC name of tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 131749963) is tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.

What is the SMILES notation for tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

The canonical SMILES for tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is C[C@@H]1c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S(=O)(=O)N1Cc1ccccn1.Cc1cccc(CN2[C@H](C)c3cc(-c4c[nH]c5cc(F)ccc45)ccc3S2(=O)=O)n1.

What is the InChIKey of tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

The InChIKey is PFGWQVXSPJLVDH-DCKPSUNXSA-N. The full InChI is InChI=1S/C27H26FN3O4S.C23H20FN3O2S/c1-17-22-13-18(8-11-25(22)36(33,34)31(17)15-20-7-5-6-12-29-20)23-16-30(26(32)35-27(2,3)4)24-14-19(28)9-10-21(23)24;1-14-4-3-5-18(26-14)13-27-15(2)20-10-16(6-9-23(20)30(27,28)29)21-12-25-22-11-17(24)7-8-19(21)22/h5-14,16-17H,15H2,1-4H3;3-12,15,25H,13H2,1-2H3/t17-;15-/m11/s1.

What are the key properties of tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 929.08 g/mol, XLogP of 10.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-fluoro-3-[(3R)-3-methyl-1,1-dioxo-2-(pyridin-2-ylmethyl)-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate;(3R)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(6-methyl-2-pyridinyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 131749963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).